1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

C11H15N3O2S — CID 135484933

IUPAC1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C11H15N3O2S/c1-3-12-11(17)14-13-7-8-6-9(16-2)4-5-10(8)15/h4-7,15H,3H2,1-2H3,(H2,12,14,17)/b13-7+
InChIKeyYSWOYAQZHSHQOG-NTUHNPAUSA-N
MW253.33 g/mol
LogP1.22
Rot. Bonds4

About 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135484933) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID135484933
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C11H15N3O2S/c1-3-12-11(17)14-13-7-8-6-9(16-2)4-5-10(8)15/h4-7,15H,3H2,1-2H3,(H2,12,14,17)/b13-7+
InChIKeyYSWOYAQZHSHQOG-NTUHNPAUSA-N
XLogP1.22
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 135484933) is 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1cc(OC)ccc1O.
What is the InChIKey of 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is YSWOYAQZHSHQOG-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-12-11(17)14-13-7-8-6-9(16-2)4-5-10(8)15/h4-7,15H,3H2,1-2H3,(H2,12,14,17)/b13-7+.
What are the key properties of 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 253.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).